clean up includes in USER-COLVARS package (732bd937) · Commits · 郑智淋 / lammps

src/USER-COLVARS/colvarproxy_lammps.cpp

+1 −12

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		@@ -10,30 +10,19 @@

		#include "colvarproxy_lammps.h"
		#include <mpi.h>
		#include <sys/types.h>
		#include <sys/stat.h>
		#include <unistd.h>

		#include <cerrno>
		#include <cstdio>
		#include <cstring>

		#include <iostream>
		#include <sstream>
		#include <memory>
		#include <string>

		#include "lammps.h"
		#include "atom.h"
		#include "error.h"
		#include "output.h"
		#include "random_park.h"

		#include "fix_colvars.h"

		#include "colvarmodule.h"
		#include "colvar.h"
		#include "colvarbias.h"
		#include "colvaratoms.h"
		#include "colvarproxy.h"

		#define HASH_FAIL -1

+11 −28

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		@@ -10,39 +10,22 @@
		#ifndef COLVARPROXY_LAMMPS_H
		#define COLVARPROXY_LAMMPS_H

		#include "colvarproxy_lammps_version.h"

		#include "colvarmodule.h"
		#include "colvarproxy.h"
		#include "colvarvalue.h"

		#include "lammps.h"
		#include "domain.h"
		#include "force.h"
		#include "update.h"
		#include "colvarproxy_lammps_version.h" // IWYU pragma: export

		#include <mpi.h>
		#include <cstddef>
		#include <string>
		#include <vector>
		#include <iostream>

		/* struct for packed data communication of coordinates and forces. */
		struct commdata {
		int tag,type;
		double x,y,z,m,q;
		};
		#include "colvarmodule.h"
		#include "colvarproxy.h"
		#include "colvartypes.h"

		inline std::ostream & operator<< (std::ostream &out, const commdata &cd)
		{
		out << " (" << cd.tag << "/" << cd.type << ": "
		<< cd.x << ", " << cd.y << ", " << cd.z << ") ";
		return out;
		}

		// forward declarations
		namespace LAMMPS_NS {
		class LAMMPS;
		class RanPark;
		}
		#include "random_park.h"
		#include "lammps.h" // IWYU pragma: keep
		#include "domain.h" // IWYU pragma: keep
		#include "force.h" // IWYU pragma: keep
		#include "update.h" // IWYU pragma: keep

		/// \brief Communication between colvars and LAMMPS
		/// (implementation of \link colvarproxy \endlink)

+20 −5

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		@@ -25,26 +25,28 @@
		------------------------------------------------------------------------- */

		#include "fix_colvars.h"
		#include <cmath>
		#include <cstdio>
		#include <mpi.h>
		#include <cstdlib>
		#include <cstring>
		#include <errno.h>
		#include <iostream>
		#include <string>
		#include <vector>
		#include <memory>

		#include "atom.h"
		#include "comm.h"
		#include "domain.h"
		#include "error.h"
		#include "group.h"
		#include "force.h"
		#include "memory.h"
		#include "modify.h"
		#include "random_park.h"
		#include "respa.h"
		#include "universe.h"
		#include "update.h"
		#include "citeme.h"

		#include "colvarproxy_lammps.h"
		#include "colvarmodule.h"

		static const char colvars_pub[] =
		"fix colvars command:\n\n"
		@@ -57,6 +59,19 @@ static const char colvars_pub[] =
		" note = {doi: 10.1080/00268976.2013.813594}\n"
		"}\n\n";

		/* struct for packed data communication of coordinates and forces. */
		struct LAMMPS_NS::commdata {
		int tag,type;
		double x,y,z,m,q;
		};

		inline std::ostream & operator<< (std::ostream &out, const LAMMPS_NS::commdata &cd)
		{
		out << " (" << cd.tag << "/" << cd.type << ": "
		<< cd.x << ", " << cd.y << ", " << cd.z << ") ";
		return out;
		}

		/* re-usable integer hash table code with static linkage. */

		/** hash table top level data structure */

+2 −3

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		@@ -34,10 +34,9 @@ FixStyle(colvars,FixColvars)
		#define LMP_FIX_COLVARS_H

		#include "fix.h"
		#include <mpi.h>

		// forward declaration
		class colvarproxy_lammps;
		struct commdata;

		namespace LAMMPS_NS {

		@@ -64,7 +63,7 @@ class FixColvars : public Fix {
		virtual void restart(char *);

		protected:
		class colvarproxy_lammps *proxy; // pointer to the colvars proxy class
		colvarproxy_lammps *proxy; // pointer to the colvars proxy class
		char *conf_file; // name of colvars config file
		char *inp_name; // name/prefix of colvars restart file
		char *out_name; // prefix string for all output files

+1 −2